(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

C21H31FN2O3 — CID 26234567

IUPAC(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)C(C)(C)C)CC1=O
InChIInChI=1S/C21H31FN2O3/c1-15(2)10-23-11-18(27-14-16-7-6-8-17(22)9-16)12-24(13-19(23)25)20(26)21(3,4)5/h6-9,15,18H,10-14H2,1-5H3/t18-/m1/s1
InChIKeyDXIWHKPMJPWRKG-GOSISDBHSA-N
MW378.49 g/mol
LogP3.08
Rot. Bonds5

About (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 26234567) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID26234567
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Name(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)C(C)(C)C)CC1=O
InChIInChI=1S/C21H31FN2O3/c1-15(2)10-23-11-18(27-14-16-7-6-8-17(22)9-16)12-24(13-19(23)25)20(26)21(3,4)5/h6-9,15,18H,10-14H2,1-5H3/t18-/m1/s1
InChIKeyDXIWHKPMJPWRKG-GOSISDBHSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234568
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 45159208
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
6-[(3-fluorophenyl)methoxy]-3-oxo-4-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 122540064
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122540062
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
CID 122540090
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 26234567) is (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)C(C)(C)C)CC1=O.
What is the InChIKey of (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is DXIWHKPMJPWRKG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-15(2)10-23-11-18(27-14-16-7-6-8-17(22)9-16)12-24(13-19(23)25)20(26)21(3,4)5/h6-9,15,18H,10-14H2,1-5H3/t18-/m1/s1.
What are the key properties of (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 378.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26234567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).